Stability and ordering of bcc and hcp TiAl+Mo phases: An ab initio study

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Stability and ordering of bcc and hcp TiAl+Mo phases: An ab initio study. / Dehghani, Mohammad; Ruban, Andrei V.; Abdoshahi, Neda et al.
In: Computational materials science, Vol. 205.2022, No. 1 April, 111163, 18.01.2022.

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APA

Dehghani, M., Ruban, A. V., Abdoshahi, N., Holec, D., & Spitaler, J. (2022). Stability and ordering of bcc and hcp TiAl+Mo phases: An ab initio study. Computational materials science, 205.2022(1 April), Article 111163. Advance online publication. https://doi.org/10.1016/j.commatsci.2021.111163

Vancouver

Dehghani M, Ruban AV, Abdoshahi N, Holec D, Spitaler J. Stability and ordering of bcc and hcp TiAl+Mo phases: An ab initio study. Computational materials science. 2022 Jan 18;205.2022(1 April):111163. Epub 2022 Jan 18. doi: 10.1016/j.commatsci.2021.111163

Author

Dehghani, Mohammad ; Ruban, Andrei V. ; Abdoshahi, Neda et al. / Stability and ordering of bcc and hcp TiAl+Mo phases: An ab initio study. In: Computational materials science. 2022 ; Vol. 205.2022, No. 1 April.

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@article{c837c55874954533a79b5d6ecefccaa2,
title = "Stability and ordering of bcc and hcp TiAl+Mo phases: An ab initio study",
abstract = "Atomic ordering in bcc and hcp TiAl+Mo alloys near equiatomic TiAl composition is investigated by different ab initio tools. We show that small addition of Mo, about 5 at. %, is enough to make bcc alloys with more than 50 at. % of Ti stable with respect to the hcp alloys. Moreover, such alloying also leads to stabilizing the B2 ordered structure with respect to its B2 2 modification, which is the bcc-based ground state structure of binary TiAl. The site preference of Mo in the B2 and B19 ordered alloys is investigated by different methods: in the dilute limit, using the transfer energy formalism; in concentrated alloys, from the total energies of disordered and partially ordered alloys in the mean-field coherent potential approximation; and from Monte Carlo simulations. These methods produce consistent results for the B2 phase predicting a strong preference of Mo to Al sublattice. The site preference of Mo in the B19 phases varies from a weak preference for Al sites in the single impurity calculations to a quite strong preference for Ti sites in the mean-field approximation and finally to a strong Al preference in Monte Carlo simulations. Mo alloying dramatically increases the order–disorder transition temperatures in bcc and hcp Al-deficient Ti 0.5Al 0.5−xMo x alloys. ",
author = "Mohammad Dehghani and Ruban, {Andrei V.} and Neda Abdoshahi and David Holec and J{\"u}rgen Spitaler",
note = "Publisher Copyright: {\textcopyright} 2021",
year = "2022",
month = jan,
day = "18",
doi = "10.1016/j.commatsci.2021.111163",
language = "English",
volume = "205.2022",
journal = "Computational materials science",
issn = "0927-0256",
publisher = "Elsevier",
number = "1 April",

}

RIS (suitable for import to EndNote) - Download

TY - JOUR

T1 - Stability and ordering of bcc and hcp TiAl+Mo phases: An ab initio study

AU - Dehghani, Mohammad

AU - Ruban, Andrei V.

AU - Abdoshahi, Neda

AU - Holec, David

AU - Spitaler, Jürgen

N1 - Publisher Copyright: © 2021

PY - 2022/1/18

Y1 - 2022/1/18

N2 - Atomic ordering in bcc and hcp TiAl+Mo alloys near equiatomic TiAl composition is investigated by different ab initio tools. We show that small addition of Mo, about 5 at. %, is enough to make bcc alloys with more than 50 at. % of Ti stable with respect to the hcp alloys. Moreover, such alloying also leads to stabilizing the B2 ordered structure with respect to its B2 2 modification, which is the bcc-based ground state structure of binary TiAl. The site preference of Mo in the B2 and B19 ordered alloys is investigated by different methods: in the dilute limit, using the transfer energy formalism; in concentrated alloys, from the total energies of disordered and partially ordered alloys in the mean-field coherent potential approximation; and from Monte Carlo simulations. These methods produce consistent results for the B2 phase predicting a strong preference of Mo to Al sublattice. The site preference of Mo in the B19 phases varies from a weak preference for Al sites in the single impurity calculations to a quite strong preference for Ti sites in the mean-field approximation and finally to a strong Al preference in Monte Carlo simulations. Mo alloying dramatically increases the order–disorder transition temperatures in bcc and hcp Al-deficient Ti 0.5Al 0.5−xMo x alloys.

AB - Atomic ordering in bcc and hcp TiAl+Mo alloys near equiatomic TiAl composition is investigated by different ab initio tools. We show that small addition of Mo, about 5 at. %, is enough to make bcc alloys with more than 50 at. % of Ti stable with respect to the hcp alloys. Moreover, such alloying also leads to stabilizing the B2 ordered structure with respect to its B2 2 modification, which is the bcc-based ground state structure of binary TiAl. The site preference of Mo in the B2 and B19 ordered alloys is investigated by different methods: in the dilute limit, using the transfer energy formalism; in concentrated alloys, from the total energies of disordered and partially ordered alloys in the mean-field coherent potential approximation; and from Monte Carlo simulations. These methods produce consistent results for the B2 phase predicting a strong preference of Mo to Al sublattice. The site preference of Mo in the B19 phases varies from a weak preference for Al sites in the single impurity calculations to a quite strong preference for Ti sites in the mean-field approximation and finally to a strong Al preference in Monte Carlo simulations. Mo alloying dramatically increases the order–disorder transition temperatures in bcc and hcp Al-deficient Ti 0.5Al 0.5−xMo x alloys.

UR - http://www.scopus.com/inward/record.url?scp=85122960808&partnerID=8YFLogxK

U2 - 10.1016/j.commatsci.2021.111163

DO - 10.1016/j.commatsci.2021.111163

M3 - Article

VL - 205.2022

JO - Computational materials science

JF - Computational materials science

SN - 0927-0256

IS - 1 April

M1 - 111163

ER -